Vibrational Frequencies calculated at mPW1PW91/6-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3238 |
3065 |
3.38 |
|
|
|
2 |
A |
3220 |
3048 |
0.15 |
|
|
|
3 |
A |
3107 |
2941 |
1.87 |
|
|
|
4 |
A |
1524 |
1443 |
13.17 |
|
|
|
5 |
A |
1507 |
1427 |
17.19 |
|
|
|
6 |
A |
1402 |
1327 |
0.00 |
|
|
|
7 |
A |
1017 |
963 |
2.61 |
|
|
|
8 |
A |
1014 |
960 |
6.61 |
|
|
|
9 |
A |
678 |
642 |
0.02 |
|
|
|
10 |
A |
431 |
408 |
0.26 |
|
|
|
11 |
A |
233 |
220 |
0.10 |
|
|
|
12 |
A |
160 |
151 |
2.25 |
|
|
|
13 |
A |
131 |
124 |
1.72 |
|
|
|
14 |
A |
51 |
48 |
3.00 |
|
|
|
15 |
B |
3238 |
3065 |
3.73 |
|
|
|
16 |
B |
3220 |
3048 |
2.76 |
|
|
|
17 |
B |
3107 |
2941 |
19.86 |
|
|
|
18 |
B |
1523 |
1442 |
22.72 |
|
|
|
19 |
B |
1507 |
1426 |
15.73 |
|
|
|
20 |
B |
1405 |
1330 |
3.22 |
|
|
|
21 |
B |
1017 |
962 |
2.51 |
|
|
|
22 |
B |
1011 |
957 |
19.32 |
|
|
|
23 |
B |
677 |
641 |
2.43 |
|
|
|
24 |
B |
417 |
395 |
17.60 |
|
|
|
25 |
B |
239 |
226 |
1.10 |
|
|
|
26 |
B |
151 |
143 |
0.78 |
|
|
|
27 |
B |
82 |
78 |
4.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17653.2 cm
-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 16710.5 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.062 |
|
|
|
2 |
S |
0.077 |
|
|
|
3 |
S |
0.077 |
|
|
|
4 |
C |
-0.719 |
|
|
|
5 |
C |
-0.719 |
|
|
|
6 |
H |
0.219 |
|
|
|
7 |
H |
0.219 |
|
|
|
8 |
H |
0.226 |
|
|
|
9 |
H |
0.229 |
|
|
|
10 |
H |
0.226 |
|
|
|
11 |
H |
0.229 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.675 |
1.675 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.386 |
7.659 |
0.000 |
y |
7.659 |
-52.761 |
0.000 |
z |
0.000 |
0.000 |
-54.471 |
|
Traceless |
| x | y | z |
x |
5.230 |
7.659 |
0.000 |
y |
7.659 |
-1.332 |
0.000 |
z |
0.000 |
0.000 |
-3.898 |
|
Polar |
3z2-r2 | -7.795 |
x2-y2 | 4.375 |
xy | 7.659 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.985 |
2.393 |
0.000 |
y |
2.393 |
15.743 |
0.000 |
z |
0.000 |
0.000 |
9.283 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |